CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)

The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.     

Visible-light-induced,autopromoted nickel-catalyzed three-component arylsulfonation of 1,3-enynes and mechanistic insights

Science China Chemistry - A light-induced, nickel-catalyzed three-component arylsulfonation of 1,3-enynes in the absence of photocatalyst is reported. This methodology exhibited mild conditions,...     

Optimal parameter selection for constraint-following control for mechanical systems based on Stackelberg game

Nonlinear Dynamics - This paper proposes an optimal parameter design of control scheme for mechanical systems by adopting the Stackelberg game theory. The goal of the control is to drive the...     

Optimal design of gears contact interface modification for an objective as minimum impact resistance of initial meshing-in time domain

Meccanica - In gear pair actual alternating meshing process, the comprehensive errors of the transmission system and the thermal elastic deformation of the teeth body cause the gears in the meshing...     

Model averaging for linear models with responses missing at random

Annals of the Institute of Statistical Mathematics - In this paper, a model averaging approach is developed for the linear regression models with response missing at random. It is shown that the...     

Model and nonlinear dynamic analysis of linear guideway subjected to external periodic excitation in five directions

Nonlinear Dynamics - Investigation of the dynamic characteristics of linear guideway is essential for enhancing structural performance of machine tools. However, few mechanical models are...     

Majorana Representation for a Composite System

International Journal of Theoretical Physics - The Majorana representation, which provides an intuitive way to represent the quantum state by stars on the Bloch sphere, has drawn considerable...     

Restricted testing conditions for the multilinear maximal operator

Restricted testing conditions were considered recently. For the maximal operator, Hytönen, Li and Sawyer [8] first obtained parental testing condition. Later, they [9] showed that it suffices to restrict testing to doubling cubes. Chen and Lacey [3] gave a similar restricted testing condition. In our paper, we discuss a version of the latter in the multilinear setting.

     

From differential equation solvers to accelerated first-order methods for convex optimization

Mathematical Programming - Convergence analysis of accelerated first-order methods for convex optimization problems are developed from the point of view of ordinary differential equation solvers. A...